2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid

C16H26N2O5S — CID 99982109

IUPAC2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
SMILESCCOCCCNc1ccc(S(=O)(=O)NCC(C)C)cc1C(=O)O
InChIInChI=1S/C16H26N2O5S/c1-4-23-9-5-8-17-15-7-6-13(10-14(15)16(19)20)24(21,22)18-11-12(2)3/h6-7,10,12,17-18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyAPLPJGBEELCFRC-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.16
Rot. Bonds11

About 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid

2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid (PubChem CID 99982109) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
PubChem CID99982109
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Name2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
SMILESCCOCCCNc1ccc(S(=O)(=O)NCC(C)C)cc1C(=O)O
InChIInChI=1S/C16H26N2O5S/c1-4-23-9-5-8-17-15-7-6-13(10-14(15)16(19)20)24(21,22)18-11-12(2)3/h6-7,10,12,17-18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyAPLPJGBEELCFRC-UHFFFAOYSA-N
XLogP2.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981822
2-(3-ethoxypropylamino)-5-(prop-2-enylsulfamoyl)benzoic acid
CID 99982757
2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99987044
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
2-[[(2R)-butan-2-yl]amino]-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982018
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99983180
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid?
The IUPAC name of 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid (CID 99982109) is 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid is CCOCCCNc1ccc(S(=O)(=O)NCC(C)C)cc1C(=O)O.
What is the InChIKey of 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid?
The InChIKey is APLPJGBEELCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-4-23-9-5-8-17-15-7-6-13(10-14(15)16(19)20)24(21,22)18-11-12(2)3/h6-7,10,12,17-18H,4-5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid?
2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid has a molecular weight of 358.46 g/mol, XLogP of 2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99982109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).